Pyrifluquinazon_CONF35_water

Title:	Pyrifluquinazon_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351664
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF35_water
F	3.560748	0.267696	-1.591181
F	3.457269	2.800532	-0.865847
F	5.068494	1.790066	0.126899
F	3.297822	2.327349	1.227819
F	3.394674	-0.399485	1.834474
F	4.801452	-0.953389	0.310243
F	2.795680	-1.715590	0.235429
O	-4.337251	-0.334349	0.018704
O	-2.583605	2.820692	-1.967725
N	-2.653383	0.003122	1.498963
N	-2.599192	1.082085	-0.538178
N	-3.074768	-0.970522	2.396482
N	-3.810312	-3.810054	-0.931821
C	-0.569035	0.848614	0.686484
C	-1.480736	0.780721	1.867699
C	-1.182794	0.983179	-0.548588
C	1.573417	0.696466	-0.385523
C	3.077990	0.549933	-0.337263
C	0.802643	0.706174	0.773016
C	-0.428129	0.945779	-1.710247
C	0.948015	0.812583	-1.622205
C	-3.283390	0.190230	0.327378
C	3.743827	1.887138	0.055802
C	3.529223	-0.647207	0.532995
C	-3.238181	2.085717	-1.259417
C	-2.396683	-2.253865	2.179027
C	-2.479596	-2.759031	0.769009
C	-4.718122	2.254415	-1.101548
C	-1.495883	-2.473682	-0.168299
C	-3.609312	-3.438737	0.324387
C	-1.699403	-2.837977	-1.491436
C	-2.871932	-3.494581	-1.821653
H	-0.995246	0.286910	2.705965
H	-1.773183	1.780887	2.201770
H	1.232755	0.592883	1.757918
H	-0.891176	0.995647	-2.684059
H	1.514811	0.785764	-2.540968
H	-4.078521	-1.075232	2.306715
H	-2.852434	-2.957166	2.876102
H	-1.353026	-2.141980	2.477832
H	-4.994480	3.210582	-1.537997
H	-5.036281	2.240116	-0.060847
H	-5.256795	1.469636	-1.629254
H	-0.581429	-1.972410	0.128794
H	-4.393974	-3.690144	1.031450
H	-0.963693	-2.617274	-2.252595
H	-3.059949	-3.790966	-2.846968

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C18	1.372962
F2	C23	1.328849
F3	C23	1.330120
F4	C23	1.329033
F5	C24	1.331660
F6	C24	1.327378
F7	C24	1.329689
O8	C22	1.216999
O9	C25	1.212583
N10	C15	1.454554
N10	N12	1.389636
N10	C22	1.343328
N11	C22	1.418703
N11	C25	1.391319
N11	C16	1.419885
N12	H38	1.013184
N12	C26	1.467670
N13	C30	1.325268
N13	C32	1.331120
C14	C15	1.493679
C14	C16	1.385717
C14	C19	1.381766
C15	H33	1.087308
C15	H34	1.094285
C16	C20	1.385774
C17	C19	1.391546
C17	C21	1.390681
C17	C18	1.512462
C18	C24	1.547289
C18	C23	1.544654
C19	H35	1.080677
C20	C21	1.385375
C20	H36	1.079449
C21	H37	1.079862
C25	C28	1.497867
C26	H39	1.090071
C26	C27	1.500073
C26	H40	1.091340
C27	C30	1.391383
C27	C29	1.388403
C28	H41	1.086792
C28	H43	1.088357
C28	H42	1.088342
C29	C31	1.387380
C29	H44	1.084327
C30	H45	1.085743
C31	C32	1.383834
C31	H46	1.081361
C32	H47	1.083728

Solvation input


CPCM Dielectric	-0.04910125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67422287	Eh
Nuclear Repulsion	3619.47182997	Eh
Electronic Energy	-5421.14605284	Eh
One Electron Energy	-9677.87966387	Eh
Two Electron Energy	4256.73361104	Eh
Potential Energy	-3596.69851481	Eh
Kinetic Energy	1795.02429194	Eh
Virial Ratio	2.00370465
Dispersion correction	-0.030344343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.97238	56.50915	0.53677
y	-10.21064	10.16255	-0.04809
z	0.71654	1.45339	2.16992
μ [Debye]			5.68307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67422287	Eh
Final Single Point Energy	-1801.70456721
CPCM Dielectric	-0.04910125	Eh
Nuclear Repulsion	3619.47182997	Eh
Dispersion correction	-0.030344343	Eh

Report data

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